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IBrCl4

Alexandria ALEX

Alex-ID: agm005751015 · Space group: P1 (#1)

Basic Information

Formula
IBrCl4
Alex-ID
agm005751015
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.87
ų
Cell a
8.4740
Å
Cell b
8.1115
Å
Cell c
8.4551
Å
α angle
77.01
°
β angle
66.43
°
γ angle
132.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IBrCl4
I
1.00 · 16.7%
Br
1.00 · 16.7%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1497
eV/atom
Formation energy
-0.3832
eV/atom
Corrected total energy
-10.5377
eV
Raw total energy
-10.5377
eV

Electronic Structure

Indirect band gap
0.1802
eV
Direct band gap
0.1923
eV
DOS at Fermi level
0.2472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2870_spg1

Decomposition

BrCl ICl3

Computed at

2023-08-05 00:25:47.834962

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005751015).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005751015
data_agm005751015
_cell_length_a     8.47400
_cell_length_b     8.11152
_cell_length_c     8.45511
_cell_angle_alpha  77.01302
_cell_angle_beta   66.43260
_cell_angle_gamma  132.94570
_cell_volume       261.86833
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  I1 I 0.83283 0.32517 0.63289 1.00000
  Br1 Br 0.39002 0.94073 0.14918 1.00000
  Cl1 Cl 0.29688 0.05215 0.70587 1.00000
  Cl2 Cl 0.83387 0.94259 0.29062 1.00000
  Cl3 Cl 0.91645 0.84457 0.77395 1.00000
  Cl4 Cl 0.21878 0.41106 0.95528 1.00000
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